G8541 Modeling of Geochemical Processes

Faculty of Science
spring 2012 - acreditation

The information about the term spring 2012 - acreditation is not made public

Extent and Intensity
1/2. 5 credit(s). Type of Completion: zk (examination).
Teacher(s)
doc. Ing. Jiří Faimon, Dr. (lecturer)
Guaranteed by
doc. RNDr. Rostislav Melichar, Dr.
Department of Geological Sciences – Earth Sciences Section – Faculty of Science
Contact Person: doc. Mgr. Martin Ivanov, Dr.
Supplier department: Department of Geological Sciences – Earth Sciences Section – Faculty of Science
Prerequisites (in Czech)
! G8540 Modeling of Geochem. Process. &&( G5081 Geochemistry I )
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 13 student(s).
Current registration and enrolment status: enrolled: 0/13, only registered: 0/13, only registered with preference (fields directly associated with the programme): 0/13
fields of study / plans the course is directly associated with
there are 58 fields of study the course is directly associated with, display
Course objectives
At the end of the course students should be able to: know of open system modeling, in which transport and chemical reaction are coupled make mathematical and computer modeling of equilibrated geochemical systems and dynamic geochemical systems use models in the PHREEQC, professional geochemical software
Syllabus
  • Basic ideas: Physical reality. Subjective ideas. Observations and experiments. Phenomenological approach. Real model. Physical model. Mathematical model.
  • Problem formulation - model development: Conservation principles, mass /energy/ balances /input, resources, output, accumulation/, equilibrium equations, rate equations /flux balances.
  • Model simplification: System definition, balance area, time-period. Significant and non-significant influences.
  • Closed and opened systems: States, processes, chemical equations, matrix form, vector form, inversion matrix, matrix solution of linear equation system.
  • Phase rule: Chemical species, Physical phases, degree of freedom. Simple systems. Example: carbonate system.
  • Components as mathematical variables: Independent equations. Basis species. Secondary species. Chemical equations. Mass action equations. Charge balances. Mass balance. Change of basis.
  • Equilibrium systems: Functions of more variables. Minimization. Newton's method. Steepest descent method. Constrained minimization. Taylor's series. Gradient. Jacobian. Hessian. Newton-Raphson method.
  • Model of carbonate system: Thermodynamical database. Basis of variables. Model of calcite-CO2-H2O system. Numerical solution.
  • PHREEQC software: Modeling of basic interactions and processes with professional software.
  • Dynamic systems: Reservoirs and mass fluxes. Single reservoir system, residence and response times, steady states. Multi-reservoir systems.
  • Linear systems (Matrix solution of differential equation linear system. Eigen values. Eigen vectors. Characteristic equation. Homogenous and non-homogeneous systems).
  • Non-linear systems (Multiple steady states, stability and non-stability. Oscillations. Numerical solution of nonlinear equation system. Euler's methods. Runge-Kutta's methods).
  • Non-linear models: Brusselator, Lotka-Volterra. Phase space. Attractor. Numerical solution.
  • Opened dynamic systems: Transport (advection, diffusion). Reaction and transport. Numerical solution of partial differential equations. Finite difference method. Bondary conditions.
Literature
  • ALBARÉDE, Francis. Introduction to geochemical modeling. 1st pub. Cambridge: Cambridge University Press, 1995, 543 s. ISBN 0-521-45451-4. info
  • BETHKE, Craig. Geochemical reaction modeling : concepts and applications. New York: Oxford University Press, 1996, xvii, 397. ISBN 0195094751. info
  • PARKHURST, D.L. and C.A.J. APPELO. User's guide to PHREEQC - a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. U.S. Geol. Surv., Denver, Colorado, USA. http://water.usgs.gov/software., 1999. info
  • WOLFRAM, S. The mathematica. Third edition. Cambridge univ. press., 1996, 1403 pp. ISBN 0-521-58888-X. info
Teaching methods
Lectures, class discussion, homeworks, reading
Assessment methods
2 written tests, final test
Language of instruction
Czech
Further comments (probably available only in Czech)
The course is taught once in two years.
Information on the per-term frequency of the course: Bude otevřeno v jarním semestru 2010/2011.
The course is taught: every week.
The course is also listed under the following terms Spring 2011 - only for the accreditation, Spring 2003, Spring 2005, Spring 2007, Spring 2009, Spring 2011, Spring 2013.